element(s): ['Al', 'O', 'Si'] AFLOW prototype label: A2B5C_oP32_58_eg_3gh_g Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8719', '1.0133767', '0.71291556', '0.24176195', '0.87068038', '0.36093363', '0.92416589', '0.13720313', '0.57597379', '0.63624326', '0.89745818', '0.59946173', '0.75417182', '0.74788881', '0.76895855', '0.86603863', '0.23957634'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.24176195] [0.87068038 0.36093363 0. ] [0.92416589 0.13720313 0. ] [0.57597379 0.63624326 0. ] [0.89745818 0.59946173 0. ] [0.76895855 0.86603863 0.23957634] [0.75417182 0.74788881 0. ]] spacegroup = 58 cell = [[7.8719, 0, 0], [0, 7.9772, 0], [0, 0, 5.612]] ========================================= Step Time Energy fmax BFGS: 0 11:30:14 -295.332082 29.8512 BFGS: 1 11:30:14 -308.937729 15.7393 BFGS: 2 11:30:15 -314.578097 16.9882 BFGS: 3 11:30:15 -319.590030 9.3485 BFGS: 4 11:30:15 -323.449100 8.3223 BFGS: 5 11:30:15 -325.825437 6.4517 BFGS: 6 11:30:15 -327.289451 5.5629 BFGS: 7 11:30:15 -328.419839 5.2342 BFGS: 8 11:30:15 -329.391657 4.9414 BFGS: 9 11:30:15 -330.259287 4.6078 BFGS: 10 11:30:15 -331.123150 4.4278 BFGS: 11 11:30:15 -332.014676 4.2522 BFGS: 12 11:30:15 -332.941475 4.0821 BFGS: 13 11:30:15 -333.795632 3.9237 BFGS: 14 11:30:15 -335.882337 3.8045 BFGS: 15 11:30:15 -338.689066 4.5786 BFGS: 16 11:30:15 -342.017854 5.5862 BFGS: 17 11:30:15 -345.920458 6.5808 BFGS: 18 11:30:15 -350.404471 7.4031 BFGS: 19 11:30:15 -355.341121 7.7737 BFGS: 20 11:30:15 -359.928477 7.0887 BFGS: 21 11:30:15 -362.843057 6.4381 BFGS: 22 11:30:15 -364.586825 7.1737 BFGS: 23 11:30:15 -365.797515 8.2743 BFGS: 24 11:30:15 -366.878270 8.1841 BFGS: 25 11:30:15 -367.906586 8.4254 BFGS: 26 11:30:15 -368.888518 8.2775 BFGS: 27 11:30:15 -369.874663 8.3343 BFGS: 28 11:30:15 -370.812919 8.2490 BFGS: 29 11:30:16 -371.789174 8.1883 BFGS: 30 11:30:16 -372.711320 8.1882 BFGS: 31 11:30:16 -373.679269 8.0642 BFGS: 32 11:30:16 -374.609465 8.0865 BFGS: 33 11:30:16 -375.550735 7.9546 BFGS: 34 11:30:16 -376.460265 7.9497 BFGS: 35 11:30:16 -377.368995 7.8448 BFGS: 36 11:30:16 -378.260127 7.8167 BFGS: 37 11:30:16 -379.150010 7.7096 BFGS: 38 11:30:16 -380.028470 7.6669 BFGS: 39 11:30:16 -380.903039 7.5697 BFGS: 40 11:30:16 -381.770577 7.5126 BFGS: 41 11:30:16 -382.636090 7.4132 BFGS: 42 11:30:16 -383.496790 7.3429 BFGS: 43 11:30:16 -384.356810 7.2471 BFGS: 44 11:30:16 -385.212138 7.1701 BFGS: 45 11:30:16 -386.067985 7.0666 BFGS: 46 11:30:16 -386.922055 6.9708 BFGS: 47 11:30:16 -387.776126 6.8613 BFGS: 48 11:30:16 -388.624420 6.7624 BFGS: 49 11:30:16 -389.476614 6.6455 BFGS: 50 11:30:16 -390.323807 6.5366 BFGS: 51 11:30:16 -391.176507 6.4046 BFGS: 52 11:30:16 -392.025036 6.2859 BFGS: 53 11:30:16 -392.877267 6.1557 BFGS: 54 11:30:16 -393.725491 6.0188 BFGS: 55 11:30:17 -394.576003 5.8787 BFGS: 56 11:30:17 -395.425723 5.7306 BFGS: 57 11:30:17 -396.277006 5.5800 BFGS: 58 11:30:17 -397.128554 5.6829 BFGS: 59 11:30:17 -397.981397 5.8847 BFGS: 60 11:30:17 -398.835319 6.0817 BFGS: 61 11:30:17 -399.691200 6.2935 BFGS: 62 11:30:17 -400.547668 6.4971 BFGS: 63 11:30:17 -401.405573 6.7140 BFGS: 64 11:30:17 -402.265234 6.9224 BFGS: 65 11:30:17 -403.125821 7.1421 BFGS: 66 11:30:17 -403.988582 7.3557 BFGS: 67 11:30:17 -404.850610 7.5748 BFGS: 68 11:30:17 -405.713398 7.7907 BFGS: 69 11:30:17 -406.578275 8.0070 BFGS: 70 11:30:17 -407.442884 8.2236 BFGS: 71 11:30:17 -408.305868 8.4403 BFGS: 72 11:30:17 -409.173917 8.6598 BFGS: 73 11:30:17 -410.039151 8.8735 BFGS: 74 11:30:17 -410.907984 9.0954 BFGS: 75 11:30:17 -411.780882 9.3018 BFGS: 76 11:30:17 -412.649780 9.5190 BFGS: 77 11:30:17 -413.517545 9.7296 BFGS: 78 11:30:17 -414.390292 9.9433 BFGS: 79 11:30:17 -415.261610 10.1527 BFGS: 80 11:30:17 -416.134918 10.3679 BFGS: 81 11:30:17 -417.008340 10.6073 BFGS: 82 11:30:17 -417.882993 10.9255 BFGS: 83 11:30:17 -418.758065 11.2548 BFGS: 84 11:30:18 -419.632682 11.5861 BFGS: 85 11:30:18 -420.509070 11.9275 BFGS: 86 11:30:18 -421.385630 12.2658 BFGS: 87 11:30:18 -422.264148 12.6142 BFGS: 88 11:30:18 -423.142777 12.9632 BFGS: 89 11:30:18 -424.024008 13.3217 BFGS: 90 11:30:18 -424.906587 13.6850 BFGS: 91 11:30:18 -425.791336 14.0419 BFGS: 92 11:30:18 -426.676782 14.4149 BFGS: 93 11:30:18 -427.498431 15.0969 BFGS: 94 11:30:18 -428.409852 15.4095 BFGS: 95 11:30:18 -429.319742 15.7701 BFGS: 96 11:30:18 -430.254312 16.0704 BFGS: 97 11:30:18 -431.219911 16.4159 BFGS: 98 11:30:18 -432.252407 16.5960 BFGS: 99 11:30:18 -433.417906 16.9247 BFGS: 100 11:30:18 -434.786070 16.8779 BFGS: 101 11:30:18 -436.331248 17.3070 BFGS: 102 11:30:18 -438.214623 17.1701 BFGS: 103 11:30:18 -440.428949 18.2705 BFGS: 104 11:30:18 -443.078667 20.2396 BFGS: 105 11:30:18 -446.491201 21.3985 BFGS: 106 11:30:18 -450.386441 23.6645 BFGS: 107 11:30:18 -456.231109 24.5997 BFGS: 108 11:30:18 -462.310319 26.9759 BFGS: 109 11:30:18 -469.453576 25.8388 BFGS: 110 11:30:18 -475.913087 23.3458 BFGS: 111 11:30:18 -478.598227 21.9807 BFGS: 112 11:30:18 -480.247260 22.1693 BFGS: 113 11:30:18 -481.731522 22.4070 BFGS: 114 11:30:19 -483.145242 22.5087 BFGS: 115 11:30:19 -484.542046 22.6411 BFGS: 116 11:30:19 -485.926497 22.7126 BFGS: 117 11:30:19 -487.309095 22.7966 BFGS: 118 11:30:19 -488.689234 22.8529 BFGS: 119 11:30:19 -490.074390 22.9111 BFGS: 120 11:30:19 -491.456099 22.9451 BFGS: 121 11:30:19 -492.843630 22.9840 BFGS: 122 11:30:19 -494.230506 22.9970 BFGS: 123 11:30:19 -495.627919 23.0021 BFGS: 124 11:30:19 -497.029701 22.9779 BFGS: 125 11:30:19 -498.436742 22.9555 BFGS: 126 11:30:19 -499.848845 22.8968 BFGS: 127 11:30:19 -501.270506 22.8418 BFGS: 128 11:30:19 -502.695411 22.7379 BFGS: 129 11:30:19 -504.130799 22.6610 BFGS: 130 11:30:19 -505.579128 22.5097 BFGS: 131 11:30:19 -507.039863 22.4009 BFGS: 132 11:30:19 -508.521269 22.1783 BFGS: 133 11:30:19 -510.019540 22.0502 BFGS: 134 11:30:19 -511.548221 21.7521 BFGS: 135 11:30:19 -513.058084 21.5957 BFGS: 136 11:30:19 -514.554673 21.6699 BFGS: 137 11:30:19 -516.025536 21.7793 BFGS: 138 11:30:19 -517.492339 21.8818 BFGS: 139 11:30:19 -518.947568 21.9578 BFGS: 140 11:30:19 -520.404926 22.0310 BFGS: 141 11:30:19 -521.861430 22.0706 BFGS: 142 11:30:20 -523.321856 22.1156 BFGS: 143 11:30:20 -524.792145 22.1571 BFGS: 144 11:30:20 -526.317089 22.2025 BFGS: 145 11:30:20 -527.892361 22.2307 BFGS: 146 11:30:20 -529.541326 23.1485 BFGS: 147 11:30:20 -531.269031 24.3184 BFGS: 148 11:30:20 -533.095869 25.5386 BFGS: 149 11:30:20 -535.029432 26.7849 BFGS: 150 11:30:20 -537.064838 28.0351 BFGS: 151 11:30:20 -539.166155 29.2402 BFGS: 152 11:30:20 -541.259736 30.3209 BFGS: 153 11:30:20 -543.231627 31.1630 BFGS: 154 11:30:20 -545.814649 32.8911 BFGS: 155 11:30:20 -548.081749 35.2548 BFGS: 156 11:30:20 -549.865221 36.5364 BFGS: 157 11:30:20 -551.303566 38.1831 BFGS: 158 11:30:20 -552.527131 38.3439 BFGS: 159 11:30:20 -553.648761 39.0579 BFGS: 160 11:30:20 -554.698543 38.7388 BFGS: 161 11:30:20 -555.728088 38.5539 BFGS: 162 11:30:20 -556.739250 38.0372 BFGS: 163 11:30:20 -557.733713 37.5807 BFGS: 164 11:30:20 -558.682445 37.0479 BFGS: 165 11:30:20 -559.623255 36.5202 BFGS: 166 11:30:20 -560.547180 36.0320 BFGS: 167 11:30:21 -561.473510 35.5081 BFGS: 168 11:30:21 -562.398825 35.0273 BFGS: 169 11:30:21 -563.326249 34.5423 BFGS: 170 11:30:21 -564.251815 34.0687 BFGS: 171 11:30:21 -565.148243 33.6992 BFGS: 172 11:30:21 -565.988580 33.1043 BFGS: 173 11:30:21 -566.826838 32.4512 BFGS: 174 11:30:21 -567.708667 31.5682 BFGS: 175 11:30:22 -568.600353 30.6539 BFGS: 176 11:30:22 -569.494277 29.6931 BFGS: 177 11:30:22 -570.394921 28.7238 BFGS: 178 11:30:23 -571.295132 27.7587 BFGS: 179 11:30:23 -572.202590 26.7957 BFGS: 180 11:30:23 -573.116553 25.8479 BFGS: 181 11:30:24 -574.038341 24.9188 BFGS: 182 11:30:24 -574.970724 24.0074 BFGS: 183 11:30:24 -575.915996 23.1247 BFGS: 184 11:30:25 -576.874424 22.2692 BFGS: 185 11:30:25 -577.850800 21.4367 BFGS: 186 11:30:26 -578.843707 20.6372 BFGS: 187 11:30:26 -579.854772 19.8718 BFGS: 188 11:30:26 -580.884805 19.1498 BFGS: 189 11:30:27 -581.939461 18.4531 BFGS: 190 11:30:27 -583.021880 17.7954 BFGS: 191 11:30:27 -584.094470 17.1895 BFGS: 192 11:30:28 -585.145365 16.6448 BFGS: 193 11:30:28 -586.182873 16.1446 BFGS: 194 11:30:28 -587.212647 15.6888 BFGS: 195 11:30:29 -588.237915 15.2637 BFGS: 196 11:30:29 -589.260952 14.8649 BFGS: 197 11:30:30 -590.281494 14.4829 BFGS: 198 11:30:30 -591.297948 14.1151 BFGS: 199 11:30:31 -592.308023 13.7589 BFGS: 200 11:30:31 -593.308575 13.4066 BFGS: 201 11:30:31 -594.298213 13.0575 BFGS: 202 11:30:32 -595.273784 12.7159 BFGS: 203 11:30:32 -596.234483 12.3694 BFGS: 204 11:30:33 -597.176084 12.0435 BFGS: 205 11:30:33 -598.103507 11.7172 BFGS: 206 11:30:34 -599.016837 11.4098 BFGS: 207 11:30:34 -599.919311 11.1037 BFGS: 208 11:30:34 -600.815557 10.8428 BFGS: 209 11:30:35 -601.712962 10.5687 BFGS: 210 11:30:35 -602.613571 10.3621 BFGS: 211 11:30:36 -603.522507 10.1422 BFGS: 212 11:30:36 -604.446296 10.0184 BFGS: 213 11:30:36 -605.390121 9.8672 BFGS: 214 11:30:37 -606.359180 9.8159 BFGS: 215 11:30:37 -607.357461 10.5702 BFGS: 216 11:30:38 -608.393067 11.9225 BFGS: 217 11:30:38 -609.467648 13.3441 BFGS: 218 11:30:38 -610.588763 14.9594 BFGS: 219 11:30:39 -611.758370 16.6700 BFGS: 220 11:30:39 -612.992977 18.5764 BFGS: 221 11:30:39 -614.355494 20.5514 BFGS: 222 11:30:40 -616.102535 22.8304 BFGS: 223 11:30:40 -618.317191 25.0387 BFGS: 224 11:30:41 -620.237860 26.5916 BFGS: 225 11:30:41 -622.081422 27.8266 BFGS: 226 11:30:41 -623.798642 28.7805 BFGS: 227 11:30:42 -625.674361 29.7491 BFGS: 228 11:30:42 -627.607686 30.7512 BFGS: 229 11:30:42 -629.174617 31.4553 BFGS: 230 11:30:43 -631.289568 32.2188 BFGS: 231 11:30:43 -633.864298 33.1112 BFGS: 232 11:30:44 -636.790856 33.9109 BFGS: 233 11:30:44 -640.242225 34.6208 BFGS: 234 11:30:45 -644.018394 35.0948 BFGS: 235 11:30:45 -647.824468 35.2531 BFGS: 236 11:30:46 -651.159502 35.1164 BFGS: 237 11:30:46 -654.610344 34.6721 BFGS: 238 11:30:46 -657.263142 34.0738 BFGS: 239 11:30:47 -660.483923 32.7685 BFGS: 240 11:30:47 -662.374564 31.9792 BFGS: 241 11:30:47 -665.035957 30.1176 BFGS: 242 11:30:48 -666.704426 29.1313 BFGS: 243 11:30:48 -668.774090 27.3734 BFGS: 244 11:30:48 -670.555922 25.9688 BFGS: 245 11:30:49 -672.585070 25.3716 BFGS: 246 11:30:49 -674.608457 26.2822 BFGS: 247 11:30:49 -676.934559 26.5380 BFGS: 248 11:30:49 -679.266778 27.1982 BFGS: 249 11:30:49 -681.031056 26.7824 BFGS: 250 11:30:49 -682.823313 27.4304 BFGS: 251 11:30:49 -684.377722 27.6769 BFGS: 252 11:30:49 -686.536691 27.7209 BFGS: 253 11:30:49 -688.121311 27.5660 BFGS: 254 11:30:49 -690.513416 27.1508 BFGS: 255 11:30:49 -692.446131 26.7339 BFGS: 256 11:30:49 -694.858668 26.1448 BFGS: 257 11:30:49 -697.123679 25.5728 BFGS: 258 11:30:49 -699.631272 24.9245 BFGS: 259 11:30:49 -702.088652 24.3140 BFGS: 260 11:30:49 -704.677780 23.9337 BFGS: 261 11:30:49 -707.252355 24.0697 BFGS: 262 11:30:49 -709.902987 24.0775 BFGS: 263 11:30:49 -712.559319 24.0832 BFGS: 264 11:30:49 -715.280338 23.9689 BFGS: 265 11:30:50 -718.010472 23.8397 BFGS: 266 11:30:50 -720.797851 23.5923 BFGS: 267 11:30:50 -723.617101 23.3194 BFGS: 268 11:30:50 -726.464109 22.9829 BFGS: 269 11:30:50 -729.430469 22.5163 BFGS: 270 11:30:50 -732.302178 22.1596 BFGS: 271 11:30:50 -735.430487 21.5054 BFGS: 272 11:30:50 -738.443225 21.0607 BFGS: 273 11:30:50 -741.813164 20.2534 BFGS: 274 11:30:50 -745.133903 19.6511 BFGS: 275 11:30:50 -748.883126 18.6703 BFGS: 276 11:30:50 -752.628324 17.8643 BFGS: 277 11:30:50 -756.963430 18.1851 BFGS: 278 11:30:50 -761.312456 18.7309 BFGS: 279 11:30:51 -765.335903 18.6141 BFGS: 280 11:30:51 -768.867890 18.8856 BFGS: 281 11:30:51 -771.438341 18.4609 BFGS: 282 11:30:51 -773.839186 18.4053 BFGS: 283 11:30:51 -775.798580 17.9756 BFGS: 284 11:30:51 -777.623444 17.7205 BFGS: 285 11:30:51 -779.237983 17.3223 BFGS: 286 11:30:51 -780.748637 16.9982 BFGS: 287 11:30:51 -782.142966 16.6353 BFGS: 288 11:30:51 -783.459658 16.3093 BFGS: 289 11:30:51 -784.702723 15.9780 BFGS: 290 11:30:51 -785.898793 15.6636 BFGS: 291 11:30:51 -787.044956 15.3585 BFGS: 292 11:30:51 -788.150996 15.0735 BFGS: 293 11:30:51 -789.223424 14.8009 BFGS: 294 11:30:51 -790.265340 14.5505 BFGS: 295 11:30:51 -791.278044 14.3094 BFGS: 296 11:30:52 -792.265196 14.0874 BFGS: 297 11:30:52 -793.228156 13.8777 BFGS: 298 11:30:52 -794.169448 13.6826 BFGS: 299 11:30:52 -795.090177 13.4916 BFGS: 300 11:30:52 -795.990459 13.3184 BFGS: 301 11:30:52 -796.871439 13.1535 BFGS: 302 11:30:52 -797.731987 12.9946 BFGS: 303 11:30:52 -798.574206 12.8502 BFGS: 304 11:30:52 -799.397920 12.7122 BFGS: 305 11:30:52 -800.203975 12.5736 BFGS: 306 11:30:52 -800.991288 12.4438 BFGS: 307 11:30:52 -801.759061 12.3157 BFGS: 308 11:30:52 -802.510233 12.1943 BFGS: 309 11:30:52 -803.242613 12.0672 BFGS: 310 11:30:52 -803.958329 11.9454 BFGS: 311 11:30:52 -804.654539 11.8327 BFGS: 312 11:30:52 -805.333924 11.9024 BFGS: 313 11:30:52 -805.994198 11.9683 BFGS: 314 11:30:52 -806.636943 12.0394 BFGS: 315 11:30:53 -807.260262 12.1016 BFGS: 316 11:30:53 -807.868651 12.1741 BFGS: 317 11:30:53 -808.457031 12.2323 BFGS: 318 11:30:53 -809.030625 12.3019 BFGS: 319 11:30:53 -809.583525 12.3545 BFGS: 320 11:30:53 -810.123532 12.4184 BFGS: 321 11:30:53 -810.639998 12.4602 BFGS: 322 11:30:53 -811.145256 12.5161 BFGS: 323 11:30:53 -811.625276 12.5474 BFGS: 324 11:30:53 -812.094752 12.5885 BFGS: 325 11:30:54 -812.538940 12.5951 BFGS: 326 11:30:54 -812.972907 12.6180 BFGS: 327 11:30:54 -813.382722 12.6022 BFGS: 328 11:30:54 -813.781345 12.5927 BFGS: 329 11:30:55 -814.158704 12.5230 BFGS: 330 11:30:55 -814.524168 12.4907 BFGS: 331 11:30:55 -814.870846 12.3944 BFGS: 332 11:30:55 -815.206994 12.3087 BFGS: 333 11:30:55 -815.531066 12.1546 BFGS: 334 11:30:55 -815.849525 11.9990 BFGS: 335 11:30:56 -816.161935 11.7638 BFGS: 336 11:30:56 -816.476462 11.5234 BFGS: 337 11:30:56 -816.795858 11.1541 BFGS: 338 11:30:56 -817.131870 10.7798 BFGS: 339 11:30:56 -817.490653 10.2239 BFGS: 340 11:30:56 -817.890051 9.5936 BFGS: 341 11:30:57 -818.291260 8.7411 BFGS: 342 11:30:57 -818.699848 8.4721 BFGS: 343 11:30:57 -819.045183 8.5187 BFGS: 344 11:30:57 -819.419129 8.5147 BFGS: 345 11:30:57 -819.738878 8.4851 BFGS: 346 11:30:57 -820.073977 8.1608 BFGS: 347 11:30:57 -820.338730 7.7697 BFGS: 348 11:30:58 -820.556632 6.9961 BFGS: 349 11:30:58 -820.689425 6.9644 BFGS: 350 11:30:58 -820.763437 6.3931 BFGS: 351 11:30:58 -820.844654 5.9844 BFGS: 352 11:30:58 -820.908861 5.9949 BFGS: 353 11:30:58 -820.960720 5.8877 BFGS: 354 11:30:58 -821.006568 5.8685 BFGS: 355 11:30:58 -821.070710 5.7799 BFGS: 356 11:30:59 -821.162670 5.7232 BFGS: 357 11:30:59 -821.303626 5.4983 BFGS: 358 11:30:59 -821.490356 5.0055 BFGS: 359 11:30:59 -821.606649 4.4500 BFGS: 360 11:30:59 -821.656282 4.3391 BFGS: 361 11:30:59 -821.676765 4.6235 BFGS: 362 11:30:59 -821.693696 4.7571 BFGS: 363 11:30:59 -821.710359 4.7411 BFGS: 364 11:30:59 -821.723196 4.6103 BFGS: 365 11:30:59 -821.733151 4.4518 BFGS: 366 11:30:59 -821.744113 4.3097 BFGS: 367 11:30:59 -821.766181 4.3189 BFGS: 368 11:30:59 -821.813166 4.3670 BFGS: 369 11:30:59 -821.914225 3.9604 BFGS: 370 11:30:59 -822.085431 3.6233 BFGS: 371 11:30:59 -822.362338 3.8903 BFGS: 372 11:30:59 -822.593044 4.2556 BFGS: 373 11:30:59 -822.804066 4.4415 BFGS: 374 11:30:59 -823.008687 4.5444 BFGS: 375 11:30:59 -823.212727 4.5885 BFGS: 376 11:30:59 -823.415996 4.5891 BFGS: 377 11:30:59 -823.618392 4.5537 BFGS: 378 11:30:59 -823.818676 4.4874 BFGS: 379 11:30:59 -824.015712 4.3977 BFGS: 380 11:31:00 -824.207139 4.2780 BFGS: 381 11:31:00 -824.393734 4.4118 BFGS: 382 11:31:00 -824.572684 4.5788 BFGS: 383 11:31:00 -824.743777 4.7330 BFGS: 384 11:31:00 -824.901204 4.8750 BFGS: 385 11:31:00 -825.048406 5.0057 BFGS: 386 11:31:00 -825.179752 5.1226 BFGS: 387 11:31:00 -825.292882 5.2293 BFGS: 388 11:31:00 -825.381630 5.3320 BFGS: 389 11:31:00 -825.444139 5.4242 BFGS: 390 11:31:00 -825.472555 5.5180 BFGS: 391 11:31:00 -825.476847 5.5103 BFGS: 392 11:31:00 -825.501757 5.4364 BFGS: 393 11:31:00 -825.513860 5.3810 BFGS: 394 11:31:00 -825.562978 5.1460 BFGS: 395 11:31:00 -825.650910 4.8123 BFGS: 396 11:31:00 -825.868595 5.4339 BFGS: 397 11:31:00 -826.156962 6.4549 BFGS: 398 11:31:00 -826.428385 6.3880 BFGS: 399 11:31:00 -826.735863 5.3548 BFGS: 400 11:31:00 -827.006305 1.5316 BFGS: 401 11:31:00 -827.036050 0.7303 BFGS: 402 11:31:01 -827.046171 0.2662 BFGS: 403 11:31:01 -827.047553 0.0571 BFGS: 404 11:31:01 -827.047624 0.0348 BFGS: 405 11:31:01 -827.047647 0.0195 BFGS: 406 11:31:01 -827.047652 0.0057 BFGS: 407 11:31:01 -827.047653 0.0025 BFGS: 408 11:31:01 -827.047653 0.0005 BFGS: 409 11:31:01 -827.047653 0.0003 BFGS: 410 11:31:01 -827.047653 0.0001 BFGS: 411 11:31:01 -827.047653 0.0000 BFGS: 412 11:31:01 -827.047653 0.0000 BFGS: 413 11:31:01 -827.047653 0.0000 BFGS: 414 11:31:01 -827.047653 0.0000 BFGS: 415 11:31:01 -827.047653 0.0000 BFGS: 416 11:31:01 -827.047653 0.0000 BFGS: 417 11:31:01 -827.047653 0.0000 BFGS: 418 11:31:01 -827.047653 0.0000 BFGS: 419 11:31:01 -827.047653 0.0000 Minimization converged after 419 steps. Maximum force component: 9.555695817370477e-09 eV/Angstrom Maximum stress component: 1.7322739388083666e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.38963670e-32 3.00204330e-32 2.64474378e-01] [5.00000000e-01 5.00000000e-01 2.35525622e-01] [0.00000000e+00 0.00000000e+00 7.35525622e-01] [5.00000000e-01 5.00000000e-01 7.64474378e-01] [7.88396039e-01 2.60526017e-01 8.59480805e-32] [2.11603961e-01 7.39473983e-01 0.00000000e+00] [7.11603961e-01 7.60526017e-01 5.00000000e-01] [2.88396039e-01 2.39473983e-01 5.00000000e-01] [2.65587325e-01 7.01095369e-03 2.07481366e-34] [7.34412675e-01 9.92989046e-01 0.00000000e+00] [2.34412675e-01 5.07010954e-01 5.00000000e-01] [7.65587325e-01 4.92989046e-01 5.00000000e-01] [4.87075943e-01 9.08339439e-01 0.00000000e+00] [5.12924057e-01 9.16605611e-02 2.92518612e-35] [1.29240572e-02 4.08339439e-01 5.00000000e-01] [9.87075943e-01 5.91660561e-01 5.00000000e-01] [8.67753083e-01 5.19946237e-01 2.75851789e-35] [1.32246917e-01 4.80053763e-01 0.00000000e+00] [6.32246917e-01 1.99462371e-02 5.00000000e-01] [3.67753083e-01 9.80053763e-01 5.00000000e-01] [6.11055462e-01 9.47021886e-01 2.41699585e-01] [3.88944538e-01 5.29781135e-02 2.41699585e-01] [8.88944538e-01 4.47021886e-01 2.58300415e-01] [1.11055462e-01 5.52978114e-01 2.58300415e-01] [3.88944538e-01 5.29781135e-02 7.58300415e-01] [6.11055462e-01 9.47021886e-01 7.58300415e-01] [1.11055462e-01 5.52978114e-01 7.41699585e-01] [8.88944538e-01 4.47021886e-01 7.41699585e-01] [7.47378632e-01 7.46575945e-01 3.21756508e-35] [2.52621368e-01 2.53424055e-01 0.00000000e+00] [7.52621368e-01 2.46575945e-01 5.00000000e-01] [2.47378632e-01 7.53424055e-01 5.00000000e-01]] cellpar = Cell([[4.717411807660339, 8.027011279094444e-35, 0.0], [-2.23166116189314e-35, 6.870998388839344, 0.0], [0.0, 0.0, 4.553251277319023]]) forces = [[ 0.00000000e+00 0.00000000e+00 -9.55569582e-09] [ 0.00000000e+00 0.00000000e+00 9.55569582e-09] [ 0.00000000e+00 0.00000000e+00 9.55569582e-09] [ 0.00000000e+00 0.00000000e+00 -9.55569582e-09] [-2.42901584e-10 -1.88946633e-09 1.79594096e-30] [ 2.42901584e-10 1.88946633e-09 -8.97970481e-31] [ 2.42901584e-10 -1.88946633e-09 0.00000000e+00] [-2.42901584e-10 1.88946633e-09 0.00000000e+00] [-4.57689528e-09 5.59399298e-10 0.00000000e+00] [ 4.57689528e-09 -5.59399298e-10 0.00000000e+00] [ 4.57689528e-09 5.59399298e-10 0.00000000e+00] [-4.57689528e-09 -5.59399298e-10 0.00000000e+00] [ 2.02357034e-10 -6.55148791e-09 0.00000000e+00] [-2.02357034e-10 6.55148791e-09 0.00000000e+00] [-2.02357034e-10 -6.55148791e-09 0.00000000e+00] [ 2.02357034e-10 6.55148791e-09 3.59188192e-30] [ 4.12099571e-09 4.34896932e-09 0.00000000e+00] [-4.12099571e-09 -4.34896932e-09 2.69391144e-30] [-4.12099571e-09 4.34896932e-09 0.00000000e+00] [ 4.12099571e-09 -4.34896932e-09 0.00000000e+00] [-5.78813692e-10 -2.48992274e-09 6.01329560e-09] [ 5.78813692e-10 2.48992274e-09 6.01329560e-09] [ 5.78813692e-10 -2.48992274e-09 -6.01329560e-09] [-5.78813692e-10 2.48992274e-09 -6.01329560e-09] [ 5.78813692e-10 2.48992274e-09 -6.01329560e-09] [-5.78813692e-10 -2.48992274e-09 -6.01329560e-09] [-5.78813692e-10 2.48992274e-09 6.01329560e-09] [ 5.78813692e-10 -2.48992274e-09 6.01329560e-09] [-7.77307045e-10 5.50297918e-09 0.00000000e+00] [ 7.77307045e-10 -5.50297918e-09 0.00000000e+00] [ 7.77307045e-10 5.50297918e-09 0.00000000e+00] [-7.77307045e-10 -5.50297918e-09 0.00000000e+00]] stress = [ 9.78919058e-11 1.73227394e-10 9.55051096e-11 0.00000000e+00 0.00000000e+00 -3.11520597e-30] energy per atom = -25.84523916215907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0